(3aS,6aS)-2-(cyclopropylmethyl)-1-oxo-5-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 522920
• 分子式: C16H22N4O4
• 平均质量: 334.37028
• 单一同位素质量: 334.1641052
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC1CC1)CN(c1nc(on1)C(C)C)C2)C(=O)O
• Canonical SMILES: O=C1N(CC2CC2)C[C@@]2([C@H]1CN(C2)c1noc(n1)C(C)C)C(=O)O
• InChI: InChI=1S/C16H22N4O4/c1-9(2)12-17-15(18-24-12)20-6-11-13(21)19(5-10-3-4-10)7-16(11,8-20)14(22)23/h9-11H,3-8H2,1-2H3,(H,22,23)/t11-,16+/m0/s1
• InChIKey: RKYWJMPURWTGNN-MEDUHNTESA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(cyclopropylmethyl)-1-oxo-5-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(cyclopropylmethyl)-5-(5-isopropyl-1,2,4-oxadiazol-3-yl)-1-oxo-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(cyclopropylmethyl)-5-(5-isopropyl-1,2,4-oxadiazol-3-yl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.3096
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.032991577
• LogD (pH = 7.4): -1.773405
• Log P: 1.1825967
• 摩尔折射率: 85.9756 cm^3
• 极化性: 31.971437 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.04
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5